MMsINC Database Search


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MMsINC code: MMs01189462

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N(CC1CCCCC1)Cc1cccnc1)c1c2ncccc2ccc1

InChI:

InChI=1/C23H25N3O/c27-23(21-12-4-10-20-11-6-14-25-22(20)21)26(16-18-7-2-1-3-8-18)17-19-9-5-13-24-15-19/h4-6,9-15,18H,1-3,7-8,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.601 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.69769	SlogP: 5.1189	Reactive groups: 0

Topological Properties
Globularity: 0.124174	Sterimol/B1: 2.62022	Sterimol/B2: 3.19663	Sterimol/B3: 4.48482
Sterimol/B4: 10.5429	Sterimol/L: 15.4251

Surface and Volume Properties
Accessible surface: 604.252	Positive charged surface: 429.088	Negative charged surface: 170.035	Volume: 362.5
Hydrophobic surface: 554.813	Hydrophilic surface: 49.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.